
ABINIT
 Referenced in 45 articles
[sw06111]
 nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave ... computed within the TimeDependent Density Functional Theory (for molecules), or within ManyBody Perturbation...

WIEN2k
 Referenced in 43 articles
[sw04975]
 electronic structure calculations of solids using density functional theory (DFT). It is based...

Quantum Espresso
 Referenced in 43 articles
[sw06129]
 calculations and materials modeling, based on densityfunctional theory, plane waves, and pseudopotentials (normconserving...

GAMESS
 Referenced in 38 articles
[sw03002]
 Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed...

OCTOPUS
 Referenced in 20 articles
[sw08525]
 Electrons are described quantummechanically within densityfunctional theory (DFT), in its timedependent form...

VASP
 Referenced in 14 articles
[sw19550]
 manybody Schrödinger equation, either within density functional theory (DFT), solving the KohnSham equations ... HartreeFock approach with density functional theory are implemented as well. Furthermore, Green’s functions ... electron orbitals, the electronic charge density, and the local potential are expressed in plane wave...

PARSEC
 Referenced in 19 articles
[sw22333]
 electronic structure of matter, within densityfunctional theory. PARSEC is optimized for massively parallel computing...

ONETEP
 Referenced in 16 articles
[sw03256]
 quantummechanical calculations based on densityfunctional theory...

CASTEP
 Referenced in 15 articles
[sw18310]
 CASTEP code. Firstprinciples simulation, meaning densityfunctional theory calculations with plane waves and pseudopotentials...

fhi98PP
 Referenced in 10 articles
[sw17871]
 calculations of polyatomic systems using densityfunctional theory. The package fhi98PP allows ... generate normconserving pseudopotentials adapted to densityfunctional theory totalenergy calculations for a multitude ... free atom. Various parameterizations of the localdensity approximation and the generalized gradient approximation...

CheFSI
 Referenced in 12 articles
[sw22461]
 KohnSham equation. Firstprinciples {it density functional theory} (DFT) calculations for the electronic structure...

WIEN97
 Referenced in 10 articles
[sw14850]
 structure calculations. It is based on density functional theory and uses the local (spin) density...

PROFESS
 Referenced in 6 articles
[sw04202]
 linear scaling program for orbitalfree density functional theory calculations Orbitalfree density functional theory ... variationally minimizing with respect to the electron density. No orbitals are used in the evaluation ... perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors ... options for the computation (such as which functionals you want it to use). Based...

Libxc
 Referenced in 8 articles
[sw06863]
 library of exchangecorrelation functionals for densityfunctional theory. The aim is to provide ... reliable set of exchange and correlation functionals that can be used by all the ETSF ... functionals: LDA, GGA, hybrids, mGGA (experimental) and LCA (not working). These functionals depend on local ... depends only on the values of the density  and the gradient of the density...

BerkeleyGW
 Referenced in 7 articles
[sw17734]
 based on the manybody perturbation theory employing the ab initio GW and GW plus ... used in conjunction with many densityfunctional theory codes for groundstate properties, including PARATEC...

QMCPACK
 Referenced in 6 articles
[sw12953]
 greater accuracy than methods such as density functional theory, but at a trade...

SMEAGOL
 Referenced in 6 articles
[sw33755]
 nonequilibrium Green’s function method with density functional theory. This is currently implemented...

transiesta
 Referenced in 6 articles
[sw33754]
 method is based on the densityfunctional theory DFT as implemented in the well tested...

BigDFT
 Referenced in 5 articles
[sw10171]
 will describe in detail a density functional theory method based on a Daubechies wavelets basis...

Psi4
 Referenced in 5 articles
[sw16552]
 quantum chemistry, encompassing Hartree–Fock and densityfunctional theory to configuration interaction and coupled cluster...